| Specify if the constraint/restraint is intermolecular.
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
TARGET |
|
| TARGET {real}
|
| Specifies the target value of the constrained collective variable (units depend on the colvar).
|
| This optional keyword expects a real. Default unit: [internal_cp2k]. |
TARGET_GROWTH |
|
| TARGET_GROWTH {real}
|
| Specifies the growth speed of the target value of the constrained collective variable.
|
| This optional keyword expects a real. Default unit: [internal_cp2k], default value: 0.0000000000000000E+00
internal_cp2k |
TARGET_LIMIT |
|
| TARGET_LIMIT {real}
|
| Specifies the limit of the growth of the target value of the constrained collective variable. By default no limit at the colvar growth is set.
|
| This optional keyword expects a real. Default unit: [internal_cp2k]. |
EXCLUDE_QM |
|
| EXCLUDE_QM
| Does not apply the constraint to the QM region within a QM/MM calculation
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| EXCLUDE_MM |
| | EXCLUDE_MM
| Does not apply the constraint to the MM region within a QM/MM calculation
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| | |